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PUBCHEM-ZINC05939814

 MMsINC code: MMs03453649
Type: Ionized
Formula: C19H16N3O5-
SMILES:   Oc1c2c(nc3c1cccc3)c(ccc2)C(=O)NC(CCC(=O)N)C(=O)[O-]
InChI:   InChI=1/C19H17N3O5/c20-15(23)9-8-14(19(26)27)22-18(25)12-6-3-5-11-16(12)21-13-7-2-1-4-10(13)17(11)24/h1-7,14H,8-9H2,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.353 g/mol  logS: -4.22282  SlogP: 0.2074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989443  Sterimol/B1: 3.14888  Sterimol/B2: 3.18076  Sterimol/B3: 5.15682
  Sterimol/B4: 8.99572  Sterimol/L: 14.8261 
 
 Surface and Volume Properties
  Accessible surface: 583.175  Positive charged surface: 319.401  Negative charged surface: 253.253  Volume: 326.25
  Hydrophobic surface: 321.488  Hydrophilic surface: 261.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03453648
PUBCHEM-ZINC05939814